Novel Zirconium doped V2O5 nanoparticles for effective biological applications: an experimental and theoretical approach

Abstract Vanadium oxide (V₂O₅) is under great research in several fields, including batteries, solar cells, sensors, and electrochemical devices. Antibacterial drugs used excessively or mistreated have caused major health problems. Among the numerous antimicrobial agents (natural, organic, inorganic, etc.), inorganic antibacterial agents—especially V₂O₅—have attracted a lot of attention. Together with an analysis of their antibacterial activity, the present work describes the production of pure V₂O₅ nanoparticles and Zr-doped V₂O₅ nanoparticles using the precipitation method. Using X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR), Field Emission Scanning Electron Microscope (FE-SEM), Transmission Electron Microscope (TEM), and Photoluminescence spectroscopy (PL), the synthesized nanoparticles were thoroughly characterized. The XRD pattern confirmed the single-phase orthorhombic structure established for Zr-doped V₂O₅ nanoparticles as well as for pure V₂O₅ nanoparticles. Between 450 and 600 cm⁻ ¹ the FTIR vibration band supports the generation of V₂O₅ nanoparticles. In the doped sample, the EDX spectra exposed elements V, Zr, and O. All of the room-temperature photoluminescence spectra had four main emission peaks: ultraviolet, violet, strong blue, and green, which indicated their better structural and optical qualities. Two Gram-positive pathogens, Bacillus subtilis and Staphylococcus aureus, as well as Gram-negative bacteria, especially Escherichia coli and Pseudomonas aeruginosa, were assessed for antibacterial activity against the generated V₂O₅ nanoparticles and Zr-doped V₂O₅ nanoparticles. With superoxide radicals mediating oxidative stress playing a fundamental role in the antibacterial process, Zr-doped V₂O₅ nanoparticles showed much increased antibacterial activity compared to bare V₂O₅ nanoparticles. Zr-doped V₂O₅ nanoparticles demonstrate advantageous binding modes and affinities for the dihydrofolate reductase receptor according to in-silico molecular docking studies. To validate what was found in experiments along with understanding the biological significance of Zr@V₂O₅, a simulation involving density functional theory was conducted.